From 33e756af0ce2c3f43142e6331173bfe5fce01db4 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 9 Oct 2025 16:49:59 -0700 Subject: [PATCH] 730 release notes [ci skip] --- release.notes.7.3.0.md | 50 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 50 insertions(+) create mode 100644 release.notes.7.3.0.md diff --git a/release.notes.7.3.0.md b/release.notes.7.3.0.md new file mode 100644 index 0000000000..ff8b7920f9 --- /dev/null +++ b/release.notes.7.3.0.md @@ -0,0 +1,50 @@ +NWChem Version 7.3.0 Release Notes +================================== + +NWChem is now available on Github at +https://github.com/nwchemgit/nwchem + +User Manual available from the NWChem website +https://nwchemgit.github.io + +NWChem 7.3.0 is released as open-source under the ECL 2.0 license. + +NWChem 7.3.0 will be released with the latest Global Arrays Toolkit (v5.9.2). + +The change log below is relative to the 7.3.0 code base. + +NEW FUNCTIONALITY +----- + + * New solvation cavity construction approach based on the solvent-excluding surface (SES), + using the GEPOL algorithm + * ... + +BUG FIXES/ENHANCEMENTS +----- + + * port to GNU 15 compiler + * port to LLVM Flang 21 compiler + * enhancement to the socket driver + * removed dependence from PeIGS library (that can only be installed when USE_PEIGS=Y) + * IBO code improvements + + + + +GITHUB ISSUES ADDRESSED +---- + * [RT-TDDFT treference keyword not working](https://github.com/nwchemgit/nwchem/issues/1160) + * [BUG: NWChem socket driver exits in a single-shot](https://github.com/nwchemgit/nwchem/issues/1144) + * [Bug in fitted Coulomb when geometry has dummy atoms](https://github.com/nwchemgit/nwchem/issues/1139) + * [Bug in libxc interface while using a metaGGA functional and cgmin](https://github.com/nwchemgit/nwchem/issues/1137) + * [Multiple task operations in single command line](https://github.com/nwchemgit/nwchem/issues/1119) + * [Crash when geometry name with more than 63 characters](https://github.com/nwchemgit/nwchem/issues/1106) + * [Solvation: egas variable not initialized when do_gasphase=false](https://github.com/nwchemgit/nwchem/issues/1101) + * [rt_tddft: data corruption when more than 100 geometries are used](https://github.com/nwchemgit/nwchem/issues/1075) + * [r2SCAN implementation error](https://github.com/nwchemgit/nwchem/issues/1067) + * [Problem with downloading DFT-D3 library](https://github.com/nwchemgit/nwchem/issues/1053) + * [task bsse not compatible with sodft](https://github.com/nwchemgit/nwchem/issues/1049) + * [ECP atom label incorrectly applied](https://github.com/nwchemgit/nwchem/issues/1037) + * [Dead URL in contrib/getfiles.nwchem for dftd3.tgz](https://github.com/nwchemgit/nwchem/issues/1011) +